The first calculation with DFTB+

Bálint Aradi

Date: September 21, 2007

Abstract:

This document should serve as a tutorial guiding you through your first calculation with DFTB+. As an example, the equilibrium geometry of a water molecule is calculated. Please note, that this tutorial only covers a fraction of the capabilities of DFTB+, and even those features used are not discussed in any detail. You should consult the current manual for a complete and detailed description of all the DFTB+ features.